MDBind 4qh8 2

Open

Pierre-yves Libouban;Pascal Bonnet;Samia Aci-Sèche;

MD-A007DR

Created: 17 Feb 2026
License: This trajectory dataset is released under a Creative Commons Attribution 4.0 International Public License (opens in a new tab)

Description

10 ns simulation of 4qh8 pdb structure from MDBind dataset, a dynamic view of the PDBBind database

Starting structure: 4QH8PDB 4QH8(opens in a new tab)
Force field: Amber ff14SB, GAFFTIP3P
Engine: Amber 20
Method: Classical MD
Timestep: 2 fs
Frames: 500
Composition: Molecules of interest
ProteinProtein · 1 chain2,794 atoms170 residues
OtherOther145 atoms
Total2,939 atoms171 residues
Box dimensions: a5.623nm
b5.995nm
c6.69nm

Sequence 1Protein · 85 residues

RKAVIKNADM SEEMQQDAVD CATQALEKYN IEKDIAAYIK KEFDKKYNPT WHCIVGRNFG SYVTHETRHF IYFYLGQVAI LLFKS

32 files · 51.8 MB

All files51.8 MB

Research groups: Institute of Organic and Analytical chemistry, Orleans, FranceJanssen/Johnson & Johnson
Contact: For any questions please send a mail to plibouba@its.jnj.com